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CDK2-IN-52

CAT: 0013-GTR19274172-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19274172-02Size:50 mg
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Description
CDK2-IN-52 (Compound Cpb No 39) is a selective inhibitor of cyclin-dependent kinase 2 (CDK2) with a DC50 value of 1-10 nM. It induces cell cycle arrest and inhibits the proliferation of tumor cells. CDK2-IN-52 holds potential for research on malignancies with CDK2 overexpression, including breast cancer and ovarian cancer.
CAS Number
3038638-82-0
Smiles
O=C1NC (=O) CCN1C2=NN (C=3C=C (C=CC23) C4CCN (CC4) CC5CCN (C6=CC=CC (=C6) S (=O) (=O) N7CCC (NC8=NC=C (Cl) C=N8) CC7) CC5) C
Molecular Formula
C38H47ClN10O4S
Molecular Weight
775.37
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

H8EX522VZ3
CAS Number3038638-82-0
PubChem CID171565717
IUPAC Name1-[6-[1-[[1-[3-[4-[(5-chloropyrimidin-2-yl)amino]piperidin-1-yl]sulfonylphenyl]piperidin-4-yl]methyl]piperidin-4-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione
Molecular FormulaC38H47ClN10O4S
Molecular Weight775.4
XLogP4.3
Topological Polar Surface Area157
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count11
Rotatable Bond Count9
Heavy Atom Count54
Formal Charge0
Complexity1390
SMILES
CN1C2=C(C=CC(=C2)C3CCN(CC3)CC4CCN(CC4)C5=CC(=CC=C5)S(=O)(=O)N6CCC(CC6)NC7=NC=C(C=N7)Cl)C(=N1)N8CCC(=O)NC8=O
InChI
InChI=1S/C38H47ClN10O4S/c1-45-34-21-28(5-6-33(34)36(44-45)49-20-13-35(50)43-38(49)51)27-9-14-46(15-10-27)25-26-7-16-47(17-8-26)31-3-2-4-32(22-31)54(52,53)48-18-11-30(12-19-48)42-37-40-23-29(39)24-41-37/h2-6,21-24,26-27,30H,7-20,25H2,1H3,(H,40,41,42)(H,43,50,51)
InChIKey
FOIGMYJYKYHTAZ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of H8EX522VZ3
CAS: 3038638-82-0
CID: 171565717
Formula: C38H47ClN10O4S
MW: 775.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight775.4
XLogP34.3
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count11
Rotatable Bond Count9
Exact Mass774.3190989
Monoisotopic Mass774.3190989
Topological Polar Surface Area157 Ų
Heavy Atom Count54
Formal Charge0
Complexity1390
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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